1,3,5-tris[3-[bis(2-aminoethyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione

C24H54N12O6 — CID 58991202

IUPAC1,3,5-tris[3-[bis(2-aminoethyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
SMILESNCCN(CCN)CC(O)Cn1c(=O)n(CC(O)CN(CCN)CCN)c(=O)n(CC(O)CN(CCN)CCN)c1=O
InChIInChI=1S/C24H54N12O6/c25-1-7-31(8-2-26)13-19(37)16-34-22(40)35(17-20(38)14-32(9-3-27)10-4-28)24(42)36(23(34)41)18-21(39)15-33(11-5-29)12-6-30/h19-21,37-39H,1-18,25-30H2
InChIKeyCTTLMODXMNIMJZ-UHFFFAOYSA-N
MW606.77 g/mol
LogP-8.09
Rot. Bonds24

About 1,3,5-tris[3-[bis(2-aminoethyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione

1,3,5-tris[3-[bis(2-aminoethyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 58991202) has the molecular formula C24H54N12O6 and a molecular weight of 606.77 g/mol. Its IUPAC name is 1,3,5-tris[3-[bis(2-aminoethyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3,5-tris[3-[bis(2-aminoethyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID58991202
Molecular FormulaC24H54N12O6
Molecular Weight606.77 g/mol
Exact Mass606.43
IUPAC Name1,3,5-tris[3-[bis(2-aminoethyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione
SMILESNCCN(CCN)CC(O)Cn1c(=O)n(CC(O)CN(CCN)CCN)c(=O)n(CC(O)CN(CCN)CCN)c1=O
InChIInChI=1S/C24H54N12O6/c25-1-7-31(8-2-26)13-19(37)16-34-22(40)35(17-20(38)14-32(9-3-27)10-4-28)24(42)36(23(34)41)18-21(39)15-33(11-5-29)12-6-30/h19-21,37-39H,1-18,25-30H2
InChIKeyCTTLMODXMNIMJZ-UHFFFAOYSA-N
XLogP-8.09
TPSA292.53 Ų
H-Bond Donors9
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms42
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 5-8.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1018

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Frequently Asked Questions

What is the IUPAC name of 1,3,5-tris[3-[bis(2-aminoethyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3,5-tris[3-[bis(2-aminoethyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione (CID 58991202) is 1,3,5-tris[3-[bis(2-aminoethyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3,5-tris[3-[bis(2-aminoethyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3,5-tris[3-[bis(2-aminoethyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione is NCCN(CCN)CC(O)Cn1c(=O)n(CC(O)CN(CCN)CCN)c(=O)n(CC(O)CN(CCN)CCN)c1=O.
What is the InChIKey of 1,3,5-tris[3-[bis(2-aminoethyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is CTTLMODXMNIMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H54N12O6/c25-1-7-31(8-2-26)13-19(37)16-34-22(40)35(17-20(38)14-32(9-3-27)10-4-28)24(42)36(23(34)41)18-21(39)15-33(11-5-29)12-6-30/h19-21,37-39H,1-18,25-30H2.
What are the key properties of 1,3,5-tris[3-[bis(2-aminoethyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione?
1,3,5-tris[3-[bis(2-aminoethyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 606.77 g/mol, XLogP of -8.09, 24 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3,5-tris[3-[bis(2-aminoethyl)amino]-2-hydroxypropyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 58991202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).